Crystallography Open Database

Information card for entry 8107049

Preview

Coordinates	8107049.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H45 B N2 O
Calculated formula	C40 H45 B N2 O
SMILES	[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.O=C1Nc2cccc(CC[NH+](CCC)CCC)c2C1
Title of publication	Crystal structure of N-(2-(2-oxoindolin-4-yl)ethyl)-N-propylpropan-1-aminium tetraphenylborate, C40H45BN2O
Authors of publication	Ghabbour, Hazem A.; Al-Majed, Abdulrahman; Alruqi, Obaid S.; Mostafa, Gamal A. E.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2016
Journal volume	231
Journal issue	3
Pages of publication	921 - 923
a	14.4148 ± 0.0006 Å
b	16.7684 ± 0.0007 Å
c	13.7178 ± 0.0005 Å
α	90°
β	102.791 ± 0.001°
γ	90°
Cell volume	3233.5 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0649
Residual factor for significantly intense reflections	0.0424
Weighted residual factors for significantly intense reflections	0.1007
Weighted residual factors for all reflections included in the refinement	0.1128
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
282458 (current)	2023-04-06	cif/ Adding structures of 8107049 via cif-deposit CGI script.	8107049.cif